Compound Detail
CHEMBL4647818
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Basic Information
| ChEMBL ID | CHEMBL4647818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPKQTQHGAWZQEL-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
407.6
MW (Da)
4.56
ALogP
4
HBA
2
HBD
49.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 6.6 | 6.6 | 250.0 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 6.37 | 6.37 | 430.0 | 2 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Toll-like receptor 3 CHEMBL1075113 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| Toll-like receptor 4 CHEMBL5255 | IC50 | 4.83 | 4.83 | 14970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 250.0 | nM | 6.6 | Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as in... | 32944143 |
| Toll-like receptor 7 | IC50 | = | 250.0 | nM | 6.6 | Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293... | 35586440 |
| Toll-like receptor 9 | IC50 | = | 430.0 | nM | 6.37 | Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as in... | 32944143 |
| Toll-like receptor 9 | IC50 | = | 430.0 | nM | 6.37 | Antagonist activity at ODN2006 stimulated human TRL9 overexpressed in HEK293 cel... | 35586440 |
| Toll-like receptor 8 | IC50 | = | 490.0 | nM | 6.31 | Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells ... | 35586440 |
| Toll-like receptor 3 | IC50 | = | 2160.0 | nM | 5.67 | Antagonist activity at human TLR3 overexpressed in HEK-Blue cells assessed as in... | 32944143 |
| Toll-like receptor 4 | IC50 | = | 14970.0 | nM | 4.83 | Antagonist activity at human TLR4 overexpressed in HEK-Blue cells assessed as in... | 32944143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32944143 | 10.1021/acsmedchemlett.0c00264 | Toll-like receptor 4 | 1 |
| 32944143 | 10.1021/acsmedchemlett.0c00264 | Toll-like receptor 3 | 1 |
| 32944143 | 10.1021/acsmedchemlett.0c00264 | Toll-like receptor 9 | 1 |
| 32944143 | 10.1021/acsmedchemlett.0c00264 | Toll-like receptor 7 | 1 |
| 35586440 | 10.1021/acsmedchemlett.2c00049 | Toll-like receptor 7 | 1 |
| 35586440 | 10.1021/acsmedchemlett.2c00049 | Toll-like receptor 8 | 1 |
| 35586440 | 10.1021/acsmedchemlett.2c00049 | Toll-like receptor 9 | 1 |
Data from ChEMBL 36 via Core Engine